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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -154.061884 |
| Energy at 298.15K | -154.066893 |
| HF Energy | -153.499048 |
| Nuclear repulsion energy | 77.642779 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3327 | 3159 | 9.75 | |||
| 2 | A | 3201 | 3040 | 15.16 | |||
| 3 | A | 3167 | 3007 | 21.43 | |||
| 4 | A | 3139 | 2980 | 36.02 | |||
| 5 | A | 3058 | 2904 | 45.63 | |||
| 6 | A | 1528 | 1450 | 16.28 | |||
| 7 | A | 1520 | 1443 | 3.70 | |||
| 8 | A | 1511 | 1435 | 6.61 | |||
| 9 | A | 1475 | 1401 | 1.63 | |||
| 10 | A | 1306 | 1240 | 166.98 | |||
| 11 | A | 1270 | 1205 | 23.38 | |||
| 12 | A | 1189 | 1129 | 2.31 | |||
| 13 | A | 1154 | 1096 | 5.54 | |||
| 14 | A | 990 | 940 | 30.54 | |||
| 15 | A | 644 | 612 | 40.81 | |||
| 16 | A | 438 | 416 | 3.42 | |||
| 17 | A | 310 | 295 | 6.94 | |||
| 18 | A | 175 | 166 | 1.63 |
| A | B | C |
|---|---|---|
| 1.55103 | 0.36353 | 0.31340 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.092 | -0.554 | -0.040 |
| C2 | -1.126 | 0.172 | 0.014 |
| C3 | 1.188 | 0.233 | 0.071 |
| H4 | -1.928 | -0.543 | -0.131 |
| H5 | -1.241 | 0.662 | 0.981 |
| H6 | -1.160 | 0.923 | -0.777 |
| H7 | 2.116 | -0.303 | -0.028 |
| H8 | 1.103 | 1.266 | -0.237 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4187 | 1.3536 | 2.0226 | 2.0729 | 2.0723 | 2.0392 | 2.0917 | C2 | 1.4187 | 2.3151 | 1.0845 | 1.0900 | 1.0914 | 3.2762 | 2.4956 | C3 | 1.3536 | 2.3151 | 3.2177 | 2.6291 | 2.5906 | 1.0758 | 1.0818 | H4 | 2.0226 | 1.0845 | 3.2177 | 1.7771 | 1.7765 | 4.0526 | 3.5320 | H5 | 2.0729 | 1.0900 | 2.6291 | 1.7771 | 1.7791 | 3.6355 | 2.7099 | H6 | 2.0723 | 1.0914 | 2.5906 | 1.7765 | 1.7791 | 3.5774 | 2.3525 | H7 | 2.0392 | 3.2762 | 1.0758 | 4.0526 | 3.6355 | 3.5774 | 1.8791 | H8 | 2.0917 | 2.4956 | 1.0818 | 3.5320 | 2.7099 | 2.3525 | 1.8791 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.046 | O1 | C2 | H5 | 110.761 | |
| O1 | C2 | H6 | 110.620 | O1 | C3 | H7 | 113.659 | |
| O1 | C3 | H8 | 117.949 | C2 | O1 | C3 | 113.225 | |
| H4 | C2 | H5 | 109.625 | H4 | C2 | H6 | 109.461 | |
| H5 | C2 | H6 | 109.293 | H7 | C3 | H8 | 121.133 |